Re: [Wien] Fold2Bloch in parallel mode

2017-10-17 Thread maciej.po...@pwr.edu.pl
Just execute fold2bloch separately for each parallel vector file. Each vector contains a portion of kpoints, so you will have a couple of unfolded files which together make a complete bandstructure. Best regards  Maciej Polak  -- Original message--From: Tristan de BoerDate: Tue, Oct 17,

[Wien] Fold2Bloch in parallel mode

2017-10-17 Thread Tristan de Boer
Dear WIEN2k Users, I'm trying to use Fold2Bloch for a calculation in which I've done 'x lapw1 -c -p -band'. In this case, the case.vector file is empty, and I have several case.vector_# files. If I simply execute fold2bloch using the case.vector_1 as an input it warns me that the case.klist file

Re: [Wien] MPI stuck at lapw0

2017-10-17 Thread Peter Blaha
Did you try to set MPI_REMOTE to 0 in parallel_options ??? Furthermore your machines file is not ok for lapw1: there is a "speed:" missing at the beginning. 1:n05-32:10 1:n05-38:10 Actually, with this you are still NOT running lapw1 in mpi-mode on multiple nodes,

[Wien] MPI stuck at lapw0

2017-10-17 Thread Luigi Maduro - TNW
Dear WIEN2k users, I have the following problem. I am trying to do parallel computing on a cluster. Whenever I run a job on the cluster on one node both the MPI and k-point parallelization work fine. However, when I try to go to several nodes the job does not do anything. The script just gets